trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid

C15H26O4 — CID 67215035

IUPACtrans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@@]1(C(=O)O)CCC[C@H](OC2CCCCO2)C1
InChIInChI=1S/C15H26O4/c1-11(2)15(14(16)17)8-5-6-12(10-15)19-13-7-3-4-9-18-13/h11-13H,3-10H2,1-2H3,(H,16,17)/t12-,13?,15+/m0/s1
InChIKeyJGBAANKKKIFQPB-RMTCENKZSA-N
MW270.37 g/mol
LogP3.20
Rot. Bonds4

About trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid

trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 67215035) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID67215035
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametrans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@@]1(C(=O)O)CCC[C@H](OC2CCCCO2)C1
InChIInChI=1S/C15H26O4/c1-11(2)15(14(16)17)8-5-6-12(10-15)19-13-7-3-4-9-18-13/h11-13H,3-10H2,1-2H3,(H,16,17)/t12-,13?,15+/m0/s1
InChIKeyJGBAANKKKIFQPB-RMTCENKZSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670447
2-cycloheptyloxyoxane
CID 11735764
methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 56984328
2-(oxan-2-yloxy)propanoic acid
CID 542280
(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid
CID 141140423
cyclohexyl-[4-(oxan-2-yloxy)cyclohexyl]methanone
CID 140522461
3-(oxan-2-yloxy)cyclobutan-1-ol
CID 155584587
3-(oxan-2-yloxy)butanoic acid
CID 14279636
2-(oxetan-3-yloxy)oxane
CID 54083112
trans-(1R,3R)-2-imino-5-(oxan-2-yloxy)cyclohexane-1,3-diol
CID 89143909
(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
tert-butyl 4-(oxan-2-yloxy)piperidine-1-carboxylate
CID 19019548

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid (CID 67215035) is trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@@]1(C(=O)O)CCC[C@H](OC2CCCCO2)C1.
What is the InChIKey of trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is JGBAANKKKIFQPB-RMTCENKZSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(2)15(14(16)17)8-5-6-12(10-15)19-13-7-3-4-9-18-13/h11-13H,3-10H2,1-2H3,(H,16,17)/t12-,13?,15+/m0/s1.
What are the key properties of trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67215035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).